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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Fast ground-state-to-ground-state separation of small ion crystals

Rapid separation of linear crystals of trapped ions into different subsets is critical for realizing trapped ion quantum computing architectures where ions are rearranged in trap arrays to achieve all-to-all connectivity between qubits. Here we introduce a general theoretical framework that can be used to describe the separation of same-species and mixed-species crystals into smaller subsets. The framework relies on an efficient description of the evolution of Gaussian motional states under quadratic Hamiltonians that only requires a special solution of the classical equations of motion of the ions to describe their quantum evolution under the influence of a time-dependent applied potential and the ions' mutual Coulomb repulsion. We provide time-dependent applied potentials suitable for separation of a mixed-species three-ion crystal on timescales similar to that of free expansion driven by Coulomb repulsion, with all modes along the crystal axis starting and ending close to their ground states. Three separately confined mixed-species ions can be combined into a crystal held in a single well without energy gain by time-reversal of this separation process.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Feedback-based quantum algorithms for ground state preparation

The ground state properties of quantum many-body systems are a subject of interest across chemistry, materials science, and physics. Thus, algorithms for finding ground states can have broad impacts. Variational quantum algorithms are one class of ground state algorithms that has received significant attention in recent years. These algorithms utilize a hybrid quantum-classical computing framework to prepare ground states on quantum computers. However, this requires solving a classical optimization problem that can become prohibitively expensive in high dimensions. Here, we develop formulations of feedback-based quantum algorithms for ground state preparation that can be used to address this challenge for two broad classes of Hamiltonians: Fermi-Hubbard Hamiltonians, and molecular Hamiltonians represented in second quantization. Feedback-based quantum algorithms are optimization-free; in place of classical optimization, quantum circuit parameters are set according to a deterministic feedback law derived from quantum Lyapunov control principles. This feedback law guarantees a monotonic improvement in solution quality with respect to the depth of the quantum circuit. A variety of numerical illustrations are provided that analyze the convergence and robustness of feedback-based quantum algorithms for these problem classes. Published by the American Physical Society 2024

Larsen, James B. (ORCID:000000020777440X)↗
DOE OSTI2021

CaMn 3 IV O 4 Cubane Models of the Oxygen‐Evolving Complex: Spin Ground States S <9/2 and the Effect of Oxo Protonation

Abstract We report the single crystal XRD and MicroED structure, magnetic susceptibility, and EPR data of a series of CaMn 3 IV O 4 and YMn 3 IV O 4 complexes as structural and spectroscopic models of the cuboidal subunit of the oxygen‐evolving complex (OEC). The effect of changes in heterometal identity, cluster geometry, and bridging oxo protonation on the spin‐state structure was investigated. In contrast to previous computational models, we show that the spin ground state of CaMn 3 IV O 4 complexes and variants with protonated oxo moieties need not be S =9/2. Desymmetrization of the pseudo ‐ C 3 ‐symmetric Ca(Y)Mn 3 IV O 4 core leads to a lower S =5/2 spin ground state. The magnitude of the magnetic exchange coupling is attenuated upon oxo protonation, and an S =3/2 spin ground state is observed in CaMn 3 IV O 3 (OH). Our studies complement the observation that the interconversion between the low‐spin and high‐spin forms of the S 2 state is pH‐dependent, suggesting that the (de)protonation of bridging or terminal oxygen atoms in the OEC may be connected to spin‐state changes.

Lee, Heui Beom↗
DOE OSTI2024

Excited-state downfolding using ground-state formalisms

Downfolding coupled cluster (CC) techniques are powerful tools for reducing the dimensionality of many-body quantum problems. This work investigates how ground-state downfolding formalisms can target excited states using non-Aufbau reference determinants, paving the way for applications of quantum computing in excited-state chemistry. This study focuses on doubly excited states for which canonical equation-of-motion CC approaches struggle to describe unless one includes higher-than-double excitations. The downfolding technique results in state-specific effective Hamiltonians that, when diagonalized in their respective active spaces, provide ground- and excited-state total energies (and therefore excitation energies) comparable to high-level CC methods. The performance of this procedure is examined with doubly excited states of H 2 , Methylene, Formaldehyde, and Nitroxyl.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Excited State Exchange Control of Photoinduced Electron Spin Polarization in Electronic Ground States

Ground-state electron spin polarization (ESP) is generated in radical elaborated (bpy)Pt(CAT-NN) and (bpy)Pt(CAT- p -Me 2 PhMe 2 -NN) (bpy = 5,5'-di- tert -butyl-2,2'-bipyridine, CAT = 3- tert -butylcatecholate, p -Ph = para -phenylene, NN = nitronylnitroxide). Photoexcitation produces an exchange-coupled, three-spin, charge-separated doublet 2 S 1 (S = chromophore excited spin singlet configuration) excited state that rapidly decays to a 2 T 1 (T = chromophore excited spin triplet configuration) excited state. The SQ-bridge-NN bond torsions affect the magnitude of the excited state exchange interaction ( J SQ-NN ), which determines the 2 T 1 – 4 T 1 energy gap. Ground state ESP is dependent on the magnitude of J SQ-NN , and we postulate that this results from differences in 2 T 1 and 4 T 1 state mixing. Mechanisms that lead to the rapid transfer of the excited state ESP to the ground state are discussed. Although subnanosecond 2 T 1 state lifetimes are measured optically in solution, the ground state ESP decays very slowly at 20 K and is observable for more than a millisecond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Weak Production of Strange and Charmed Ground-State Baryons in Nuclei

We present results for the quasielastic weak production of Λ and Σ hyperons induced by ν¯ scattering off nuclei in the kinematical region of interest for accelerator neutrino experiments. We employ realistic hole spectral functions and we describe the propagation of the hyperons in the nuclear medium by means of a Monte Carlo cascade. The latter strongly modifies the kinematics and the relative production rates of the hyperons, leading to a nonvanishing Σ+ cross section, to a sizable enhancement of the Λ production and to a drastic reduction of the Σ0 and Σ− distributions. We also compute the quasielastic weak Λc production cross section, paying special attention to estimate the uncertainties induced by the model dependence of the vacuum n→Λc weak matrix element. In this regard, the recent BESIII measurements of the branching ratios of Λc→Λl+νl (l=e,μ) are used to benchmark the available theoretical predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Improved machine learning algorithm for predicting ground state properties

Finding the ground state of a quantum many-body system is a fundamental problem in quantum physics. In this work, we give a classical machine learning (ML) algorithm for predicting ground state properties with an inductive bias encoding geometric locality. The proposed ML model can efficiently predict ground state properties of an n-qubit gapped local Hamiltonian after learning from only $\mathcal{O}$(log(n)) data about other Hamiltonians in the same quantum phase of matter. This improves substantially upon previous results that require $\mathcal{O}$(n c ) data for a large constant c. Furthermore, the training and prediction time of the proposed ML model scale as $\mathcal{O}$(n log n) in the number of qubits n. Numerical experiments on physical systems with up to 45 qubits confirm the favorable scaling in predicting ground state properties using a small training dataset.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Generation of thermofield double states and critical ground states with a quantum computer

Significance Our experiment prepares two types of nontrivial quantum states on a trapped ion quantum computer: the thermofield double state of the transverse-field Ising model at arbitrary temperature and the quantum critical state of the zero-temperature model. We use techniques motivated by the quantum approximate optimization algorithm, and we implement a hybrid quantum–classical optimization loop to prepare the quantum critical state. Our results pave the way for exploring strongly correlated models at finite temperature and teleportation protocols inspired by black hole physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Mirror-symmetry violation in bound nuclear ground states

Conservation laws are deeply related to any symmetry present in a physical system. Analogously to electrons in atoms exhibiting spin symmetries, it is possible to consider neutrons and protons in the atomic nucleus as projections of a single fermion with an isobaric spin (isospin) of t = 1/2. Every nuclear state is thus characterized by a total isobaric spin T and a projection T z —two quantities that are largely conserved in nuclear reactions and decays. A mirror symmetry emerges from this isobaric-spin formalism: nuclei with exchanged numbers of neutrons and protons, known as mirror nuclei, should have an identical set of states, including their ground state, labelled by their total angular momentum J and parity π. In this work, we report evidence of mirror-symmetry violation in bound nuclear ground states within the mirror partners strontium-73 and bromine-73. We find that a J π = 5/2 - spin assignment is needed to explain the proton-emission pattern observed from the T = 3/2 isobaric-analogue state in rubidium-73, which is identical to the ground state of strontium-73. Therefore the ground state of strontium-73 must differ from its J π = 1/2 - mirror bromine-73. This observation offers insights into charge-symmetry-breaking forces acting in atomic nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Nearly-frustration-free ground state preparation

Solving for quantum ground states is important for understanding the properties of quantum many-body systems, and quantum computers are potentially well-suited for solving for quantum ground states. Recent work [1] has presented a nearly optimal scheme that prepares ground states on a quantum computer for completely generic Hamiltonians, whose query complexity scales as &#x03B4; &#x2212; 1 , i.e. inversely with their normalized gap. Here we consider instead the ground state preparation problem restricted to a special subset of Hamiltonians, which includes those which we term "nearly-frustration-free": the class of Hamiltonians for which the ground state energy of their block-encoded and hence normalized Hamiltonian &#x03B1; &#x2212; 1 H is within &#x03B4; y of -1, where &#x03B4; is the spectral gap of &#x03B1; &#x2212; 1 H and 0 &#x2264; y &#x2264; 1 . For this subclass, we describe an algorithm whose dependence on the gap is asymptotically better, scaling as &#x03B4; y / 2 &#x2212; 1 , and show that this new dependence is optimal up to factors of log &#x2061; &#x03B4; . In addition, we give examples of physically motivated Hamiltonians which live in this subclass. Finally, we describe an extension of this method which allows the preparation of excited states both for generic Hamiltonians as well as, at a similar speedup as the ground state case, for those which are nearly frustration-free.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Near-optimal ground state preparation

Preparing the ground state of a given Hamiltonian and estimating its ground energy are important but computationally hard tasks. However, given some additional information, these problems can be solved efficiently on a quantum computer. We assume that an initial state with non-trivial overlap with the ground state can be efficiently prepared, and the spectral gap between the ground energy and the first excited energy is bounded from below. With these assumptions we design an algorithm that prepares the ground state when an upper bound of the ground energy is known, whose runtime has a logarithmic dependence on the inverse error. When such an upper bound is not known, we propose a hybrid quantum-classical algorithm to estimate the ground energy, where the dependence of the number of queries to the initial state on the desired precision is exponentially improved compared to the current state-of-the-art algorithm proposed in [Ge et al. 2019]. These two algorithms can then be combined to prepare a ground state without knowing an upper bound of the ground energy. We also prove that our algorithms reach the complexity lower bounds by applying it to the unstructured search problem and the quantum approximate counting problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Tunable Magnetic Transition to a Singlet Ground State in a 2D van der Waals Layered Trimerized Kagomé Magnet

Incorporating magnetism into two-dimensional (2D) van der Waals (vdW) heterostructures is crucial for the development of functional electronic and magnetic devices. Here, we show that Nb 3 X 8 (X = Cl, Br) is a family of 2D layered trimerized kagomé magnets that are paramagnetic at high temperatures and undergo a first-order phase transition on cooling to a singlet magnetic state. X-ray diffraction shows that a rearrangement of the vdW stacking accompanies the magnetic transition, with high- and low-temperature phases consistent with scanning transmission electron microscopy images of the end members α-Nb 3 Cl 8 and β-Nb 3 Br 8 . The temperature of this transition is systematically varied across the solid solution Nb 3 Cl 8–x Br x (x = 0–8), with x = 6 having transitions near room temperature. Furthermore, the solid solution also varies the optical properties, which are further modulated by the phase transition. As such, they provide a platform on which to understand and exploit the interplay between dimensionality, magnetism, and optoelectronic behavior in vdW materials.

2D materials↗
DOE OSTI2021

Magnetic ground state of the one-dimensional ferromagnetic chain compounds M (NCS) 2 (thiourea) 2 (M=Ni,Co)

The magnetic properties of the two isostructural molecule-based magnets— Ni ( NCS ) 2 ( thiourea ) 2 , S = 1 [ thiourea = SC ( NH 2 ) 2 ] and Co ( NCS ) 2 ( thiourea ) 2 , S = 3 / 2 —are characterized using several techniques in order to rationalize their relationship with structural parameters and to ascertain magnetic changes caused by substitution of the spin. Zero-field heat capacity and muon-spin relaxation measurements reveal low-temperature long-range ordering in both compounds, in addition to Ising-like ( D < 0 ) single-ion anisotropy ( D Co ~ - 100 K, D Ni ~ - 10 K). Crystal and electronic structure, combined with dc-field magnetometry, affirm highly quasi-one-dimensional behavior, with ferromagnetic intrachain exchange interactions J Co ≈ + 4 K and J Ni ~ + 100 K and weak antiferromagnetic interchain exchange, on the order of J ' ~ - 0.1 K. Furthermore, electron charge- and spin-density mapping reveals through-space exchange as a mechanism to explain the large discrepancy in J -values despite, from a structural perspective, the highly similar exchange pathways in both materials. Both species can be compared to the similar compounds M Cl 2 ( thiourea ) 4 , M = Ni(II) (DTN) and Co(II) (DTC), where DTN is known to harbor two magnetic-field-induced quantum critical points. Direct comparison of DTN and DTC with the compounds studied here shows that substituting the halide Cl - ion for the NCS - ion results in a dramatic change in both the structural and magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Using genetic algorithms to discover novel ground-state triplet conjugated polymers

Stable ground-state triplet π-conjugated copolymers have many interesting electronic and optoelectronic properties. However, the large number of potential monomer combinations makes it impractical to synthesize or even just use density functional theory (DFT) to calculate their triplet ground-state stability. Furthermore, we present a genetic algorithm implementation that uses the semi-empirical GFN2-xTB to find ground-state triplet polymer candidates. We find more than 1400 polymer candidates with a triplet ground-state stability of up to 4 eV versus the singlet. Additionally, we explore the properties of the monomers of those candidates in order to understand the design rules which promote the formation of a stable ground-state triplet in π-conjugated polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ground States of Crystalline Caps: Generalized Jellium on Curved Space

We study the ground states of crystals on spherical surfaces. Here, these ground states consist of positive disclination defects in structures spanning from flat and weakly curved caps to closed shells. Comparing two continuum theories and one discrete-lattice simulation, we first investigate the transition between defect-free caps to single-disclination ground states and show it to be continuous and symmetry breaking. Further, we show that ground states adopt icosahedral subgroup symmetries across the full range of curvatures, even far from the closure of complete shells. While superficially similar to other models of 2D “jellium” (e.g., superconducting disks and 2D Wigner crystals), the interplay between the free edge of caps and the non-Euclidean geometry of its embedding leads to nontrivial ground state behavior that is without counterpart in planar jellium models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Twisted bilayer graphene. IV. Exact insulator ground states and phase diagram

Here, we derive the exact insulator ground states of the projected Hamiltonian of magic-angle twisted bilayer graphene (TBG) flat bands with Coulomb interactions in various limits, and study the perturbations away from these limits. We define the (first) chiral limit where the AA stacking hopping is zero, and a flat limit with exactly flat bands. In the chiral-flat limit, the TBG Hamiltonian has a U(4) × U(4) symmetry, and we find that the exact ground states at integer filling – 4 ≤ $\textit{ν}$ ≤ 4 relative to charge neutrality are Chern insulators of Chern numbers $ν_C$ = 4 – |$\textit{ν}$ |, 2 – |$\textit{ν}$ |, $\cdots$, |$\textit{ν}$ | – 4, all of which are degenerate. This confirms recent experiments where Chern insulators are found to be competitive low-energy states of TBG. When the chiral-flat limit is reduced to the nonchiral-flat limit which has a U(4) symmetry, we find $\textit{ν}$ = 0 , ± 2 has exact ground states of Chern number 0, while $\textit{ν}$ = ±1, ± 3 has perturbative ground states of Chern number $ν_C$ = ± 1, which are U(4) ferromagnetic. In the chiral-nonflat limit with a different U(4) symmetry, different Chern number states are degenerate up to second-order perturbations. In the realistic nonchiral-nonflat case, we find that the perturbative insulator states with Chern number $ν_C$ = 0 (0 < |$ν_C$| < 4 – |$\textit{ν}$ |) at integer fillings $\textit{ν}$ are fully (partially) intervalley coherent, while the insulator states with Chern number |$ν_C$| = 4 – |$\textit{ν}$ | are valley polarized. However, for 0 < |$ν_C$| ≤ 4 – |$\textit{ν}$ |, the fully intervalley coherent states are highly competitive (0.005 meV/electron higher). At nonzero magnetic field |$\textit{B}$ | > 0, a first-order phase transition for $\textit{ν}$ = ± 1, ± 2 from Chern number $ν_C$ = sgn ($\textit{νB}$)(2 – |$\textit{ν}$ |) to $ν_C$ = sgn ($\textit{νB}$)(4 – |$\textit{ν}$ |) is expected, which agrees with recent experimental observations. Lastly, the TBG Hamiltonian reduces into an extended Hubbard model in the stabilizer code limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Determining Ground-State Phase Diagrams on Quantum Computers via a Generalized Application of Adiabatic State Preparation

Quantum phase transitions materialize as level crossings in the ground-state energy when the parameters of the Hamiltonian are varied. The resulting ground-state phase diagrams are straightforward to determine by exact diagonalization on classical computers, but are challenging on quantum computers because of the accuracy needed and the near degeneracy of the competing states close to the level crossings. On the other hand, classical computers are limited to small system sizes, which quantum computers may help overcome. In this work, we use a local adiabatic ramp for state preparation to allow us to directly compute ground-state phase diagrams on a quantum computer via time evolution. This methodology is illustrated by examining the ground states of the XY model with a magnetic field in the z-direction in one dimension. We are able to calculate an accurate phase diagram on both two- and three-site systems using IBM quantum machines.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗